Insight of DFT and atomistic thermodynamics on the adsorption and insertion of halides onto the hydroxylated NiO(111) surface

Computational analysis of the early stage of cuprous oxide sulphidation: a top-down process

“…Herein, we present results on the initial stage of the cuprite sulphidation process from density functional theory (DFT) calculations on the Cu 2 O(111) and (100) low-index crystal surfaces. Computational chemistry has previously been successful in modelling similar problems [11,12] and allows for the study at the necessary atomic resolution. The current study should be seen as a first attempt to model the complex mechanism of Cu 2 O sulphidation, setting the grounds for continued studies.…”

The corrosive influence of chloride ions preference adsorption on α-Al2O3 (0 0 0 1) surface

“…As people known, the preference adsorption site and order of Cl − influence the breakdown of passive film directly, but the Cl − adsorption micro-detail and morphology of Al 2 O 3 surface are still unclear. Atomistic corrosion modeling by ab initio density functional theory (DFT) is an effective method for interactions of Cl − with oxide surfaces, such as nickel oxide [14][15][16]. These works shown that a splitting of the mixed topmost OH -/Cl − anionic plane releases the repulsive interactions induced by Cl − adsorption.…”

“…These works shown that a splitting of the mixed topmost OH -/Cl − anionic plane releases the repulsive interactions induced by Cl − adsorption. The entry of Cl − in the oxide sub-surface layers was calculated to be an endothermic process, becoming less endothermic with increasing surface Cl − coverage [16].…”

Density functional theory study of SO 2 -adsorbed Ni(1 1 1) and hydroxylated NiO(1 1 1) surface

“…The useful atomic scale calculations mainly focus on the interaction of chloride (Cl) with hydroxylated oxide surfaces by means of the theoretical chemistry modeling with periodic DFT calculations. Marcus et al [30][31][32][33] investigated the adsorption and sub-surface insertion of Cl at the surface of the passive film on Ni to explore the oxide thinning mechanism, which can be used for reference in our study of the initial stage of interaction between SO 2 and hydroxylated NiO(1 1 1) surface.…”